(12-acetyloxy-4-hydroxy-10,14-dimethyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,12,13,15a-octahydro-3aH-cyclotetradeca[b]furan-7-yl) acetate
| Internal ID | 90e1899a-933f-4c67-bfd6-27715016550d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Cembranolides |
| IUPAC Name | (12-acetyloxy-4-hydroxy-10,14-dimethyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,12,13,15a-octahydro-3aH-cyclotetradeca[b]furan-7-yl) acetate |
| SMILES (Canonical) | CC1=CC(CC(=CC2C(C(CC(=C)C(CC1)OC(=O)C)O)C(=C)C(=O)O2)C)OC(=O)C |
| SMILES (Isomeric) | CC1=CC(CC(=CC2C(C(CC(=C)C(CC1)OC(=O)C)O)C(=C)C(=O)O2)C)OC(=O)C |
| InChI | InChI=1S/C24H32O7/c1-13-7-8-21(30-18(6)26)15(3)12-20(27)23-16(4)24(28)31-22(23)11-14(2)10-19(9-13)29-17(5)25/h9,11,19-23,27H,3-4,7-8,10,12H2,1-2,5-6H3 |
| InChI Key | DRDNMYWQLYXXKO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O7 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (12-acetyloxy-4-hydroxy-10,14-dimethyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,12,13,15a-octahydro-3aH-cyclotetradeca[b]furan-7-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/591f7ad0-8654-11ee-b747-21f6039bc2ad.jpg "2D Structure of (12-acetyloxy-4-hydroxy-10,14-dimethyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,12,13,15a-octahydro-3aH-cyclotetradeca[b]furan-7-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | - | 0.6114 | 61.14% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6050 | 60.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8749 | 87.49% |
| OATP1B3 inhibitior | + | 0.8652 | 86.52% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7733 | 77.33% |
| P-glycoprotein inhibitior | + | 0.6472 | 64.72% |
| P-glycoprotein substrate | - | 0.7182 | 71.82% |
| CYP3A4 substrate | + | 0.6331 | 63.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8823 | 88.23% |
| CYP3A4 inhibition | - | 0.5247 | 52.47% |
| CYP2C9 inhibition | - | 0.8823 | 88.23% |
| CYP2C19 inhibition | - | 0.8599 | 85.99% |
| CYP2D6 inhibition | - | 0.9495 | 94.95% |
| CYP1A2 inhibition | + | 0.5964 | 59.64% |
| CYP2C8 inhibition | - | 0.6504 | 65.04% |
| CYP inhibitory promiscuity | - | 0.9674 | 96.74% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6554 | 65.54% |
| Eye corrosion | - | 0.9682 | 96.82% |
| Eye irritation | - | 0.8983 | 89.83% |
| Skin irritation | + | 0.5355 | 53.55% |
| Skin corrosion | - | 0.9280 | 92.80% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6437 | 64.37% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6157 | 61.57% |
| skin sensitisation | - | 0.8099 | 80.99% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6574 | 65.74% |
| Acute Oral Toxicity (c) | III | 0.3346 | 33.46% |
| Estrogen receptor binding | + | 0.7289 | 72.89% |
| Androgen receptor binding | + | 0.6110 | 61.10% |
| Thyroid receptor binding | + | 0.5440 | 54.40% |
| Glucocorticoid receptor binding | + | 0.8123 | 81.23% |
| Aromatase binding | + | 0.5456 | 54.56% |
| PPAR gamma | + | 0.6006 | 60.06% |
| Honey bee toxicity | - | 0.7759 | 77.59% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9879 | 98.79% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.75% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.71% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.04% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.95% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.94% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.88% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.18% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.16% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.14% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.72% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.52% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.24% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.20% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.75% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85395519 |
| LOTUS | LTS0138252 |
| wikiData | Q104987343 |